Carbohydrate NMR chemical shift predictions using E(3) equivariant graph neural networks

1 code implementation • 21 Nov 2023 • Maria Bånkestad, Keven M. Dorst, Göran Widmalm, Jerk Rönnols

Nuclear Magnetic Resonance (NMR) spectroscopy plays a crucial role in understanding their intricate molecular arrangements and is essential in assessing and verifying the molecular structure of organic molecules.